Non Self-Consistent Calculation

Abderrahmane REGGAD October 02, 2021

Hello,

I am curious if there is a way to perform an NSCF calculation in elk similar to the ICHARG=11 tag in VASP.

Thank you,

Robert D. Nielsen

Hi Robert,

After your self-consistent calculation converges, run a new calculation with tasks=1 and maxscl=1. The latter flag restricts the calculation to a single loop, the former restarts from a given charge density. Make sure you have STATE.OUT and EFERMI.OUT in your directory from the tasks=0 calculation for this to work.

Harry

https://sourceforge.net/p/elk/discussion/897820/thread/5014eb5880/